C++ (Cpp) Bond::clearProp Examples

Example #1

File: ReactionRunner.cpp Project: rdkit/rdkit

void setReactantBondPropertiesToProduct(RWMOL_SPTR product,
                                        const ROMol &reactant,
                                        ReactantProductAtomMapping *mapping) {
  ROMol::BOND_ITER_PAIR bondItP = product->getEdges();
  while (bondItP.first != bondItP.second) {
    Bond *pBond = (*product)[*(bondItP.first)];
    ++bondItP.first;
    if (pBond->hasProp(common_properties::NullBond) ||
        pBond->hasProp(common_properties::_MolFileBondQuery)) {
      if (mapping->prodReactAtomMap.find(pBond->getBeginAtomIdx()) !=
              mapping->prodReactAtomMap.end() &&
          mapping->prodReactAtomMap.find(pBond->getEndAtomIdx()) !=
              mapping->prodReactAtomMap.end()) {
        // the bond is between two mapped atoms from this reactant:
        unsigned begIdx = mapping->prodReactAtomMap[pBond->getBeginAtomIdx()];
        unsigned endIdx = mapping->prodReactAtomMap[pBond->getEndAtomIdx()];
        const Bond *rBond = reactant.getBondBetweenAtoms(begIdx, endIdx);
        if (!rBond) continue;
        pBond->setBondType(rBond->getBondType());
        pBond->setBondDir(rBond->getBondDir());
        pBond->setIsAromatic(rBond->getIsAromatic());
        if (pBond->hasProp(common_properties::NullBond)) {
          pBond->clearProp(common_properties::NullBond);
        }
      }
    }
  }
}